# Electronic Supplementary Material (ESI) for Green Chemistry
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_e:\130918d\work\t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H15 N O'
_chemical_formula_weight         321.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.439(5)
_cell_length_b                   5.3555(11)
_cell_length_c                   13.393(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1609.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2929
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13832
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.67
_reflns_number_total             4094
_reflns_number_gt                2846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0913P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.5(17)
_refine_ls_number_reflns         4094
_refine_ls_number_parameters     226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60471(9) 0.3726(5) 0.53156(15) 0.0487(5) Uani 1 1 d . . .
C2 C 0.66382(9) 0.4468(5) 0.5269(2) 0.0630(6) Uani 1 1 d . . .
H2 H 0.6761 0.5862 0.5629 0.076 Uiso 1 1 calc R . .
C3 C 0.70450(11) 0.3192(6) 0.4705(2) 0.0724(8) Uani 1 1 d . . .
H3 H 0.7439 0.3724 0.4683 0.087 Uiso 1 1 calc R . .
C4 C 0.68714(11) 0.1122(6) 0.4169(2) 0.0710(7) Uani 1 1 d . . .
H4 H 0.7148 0.0242 0.3790 0.085 Uiso 1 1 calc R . .
C5 C 0.62936(11) 0.0374(5) 0.41971(18) 0.0660(7) Uani 1 1 d . . .
H5 H 0.6175 -0.1018 0.3833 0.079 Uiso 1 1 calc R . .
C6 C 0.58815(10) 0.1656(5) 0.47593(16) 0.0580(6) Uani 1 1 d . . .
H6 H 0.5487 0.1126 0.4766 0.070 Uiso 1 1 calc R . .
C7 C 0.56028(9) 0.5034(4) 0.59495(15) 0.0464(5) Uani 1 1 d . . .
C8 C 0.57181(8) 0.7040(4) 0.65689(14) 0.0460(5) Uani 1 1 d . . .
C9 C 0.52784(9) 0.8157(4) 0.71395(15) 0.0486(5) Uani 1 1 d . . .
C10 C 0.47030(9) 0.7203(4) 0.70972(16) 0.0513(5) Uani 1 1 d . . .
H10 H 0.4395 0.7911 0.7467 0.062 Uiso 1 1 calc R . .
C11 C 0.46045(9) 0.5169(4) 0.64870(15) 0.0466(5) Uani 1 1 d . . .
C12 C 0.55558(10) 1.0147(4) 0.76985(16) 0.0506(5) Uani 1 1 d . . .
C13 C 0.53587(11) 1.1957(4) 0.83704(16) 0.0559(5) Uani 1 1 d . . .
H13 H 0.4960 1.2021 0.8559 0.067 Uiso 1 1 calc R . .
C14 C 0.57625(12) 1.3653(5) 0.87518(17) 0.0616(6) Uani 1 1 d . . .
H14 H 0.5638 1.4859 0.9205 0.074 Uiso 1 1 calc R . .
C15 C 0.63536(12) 1.3553(5) 0.84573(19) 0.0680(7) Uani 1 1 d . . .
H15 H 0.6619 1.4722 0.8714 0.082 Uiso 1 1 calc R . .
C16 C 0.65614(11) 1.1794(5) 0.78013(19) 0.0639(6) Uani 1 1 d . . .
H16 H 0.6959 1.1737 0.7609 0.077 Uiso 1 1 calc R . .
C17 C 0.61492(10) 1.0111(5) 0.74411(16) 0.0548(5) Uani 1 1 d . . .
C18 C 0.40143(8) 0.3905(4) 0.64005(15) 0.0478(5) Uani 1 1 d . . .
C19 C 0.35249(11) 0.4670(5) 0.6959(2) 0.0683(7) Uani 1 1 d . . .
H19 H 0.3561 0.6005 0.7399 0.082 Uiso 1 1 calc R . .
C20 C 0.29835(11) 0.3446(6) 0.6862(2) 0.0751(8) Uani 1 1 d . . .
H20 H 0.2660 0.3969 0.7244 0.090 Uiso 1 1 calc R . .
C21 C 0.29157(11) 0.1518(5) 0.6228(2) 0.0678(7) Uani 1 1 d . . .
H21 H 0.2548 0.0736 0.6164 0.081 Uiso 1 1 calc R . .
C22 C 0.33947(12) 0.0715(5) 0.5677(2) 0.0718(7) Uani 1 1 d . . .
H22 H 0.3353 -0.0622 0.5239 0.086 Uiso 1 1 calc R . .
C23 C 0.39376(10) 0.1900(5) 0.57758(18) 0.0612(6) Uani 1 1 d . . .
H23 H 0.4261 0.1323 0.5408 0.073 Uiso 1 1 calc R . .
N1 N 0.50390(8) 0.4154(3) 0.59187(12) 0.0489(4) Uani 1 1 d . . .
O1 O 0.62583(7) 0.8229(3) 0.67455(12) 0.0598(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0420(10) 0.0584(14) 0.0457(9) 0.0107(10) 0.0013(8) 0.0050(10)
C2 0.0424(12) 0.0720(16) 0.0747(14) 0.0016(13) 0.0062(11) 0.0027(12)
C3 0.0459(13) 0.088(2) 0.0828(17) 0.0046(17) 0.0103(12) 0.0062(13)
C4 0.0572(15) 0.088(2) 0.0676(14) 0.0085(15) 0.0156(11) 0.0262(15)
C5 0.0657(15) 0.0720(17) 0.0604(13) -0.0047(13) 0.0039(12) 0.0171(13)
C6 0.0491(13) 0.0723(16) 0.0525(12) 0.0012(12) 0.0049(10) 0.0090(12)
C7 0.0377(10) 0.0567(13) 0.0448(10) 0.0088(9) 0.0005(8) 0.0057(9)
C8 0.0381(10) 0.0527(12) 0.0473(10) 0.0090(9) -0.0069(8) -0.0042(9)
C9 0.0503(12) 0.0501(12) 0.0454(9) 0.0080(9) -0.0039(9) 0.0009(10)
C10 0.0449(12) 0.0567(13) 0.0523(11) 0.0039(11) 0.0040(9) 0.0095(10)
C11 0.0386(10) 0.0533(13) 0.0480(10) 0.0074(9) -0.0001(8) 0.0032(9)
C12 0.0574(13) 0.0481(12) 0.0463(10) 0.0082(9) -0.0082(9) -0.0043(11)
C13 0.0596(14) 0.0557(13) 0.0524(11) 0.0047(11) -0.0025(10) -0.0017(11)
C14 0.0759(17) 0.0559(15) 0.0530(12) 0.0017(11) -0.0099(11) -0.0051(13)
C15 0.0766(17) 0.0636(16) 0.0639(14) 0.0100(13) -0.0234(13) -0.0138(13)
C16 0.0504(14) 0.0766(17) 0.0648(13) 0.0125(14) -0.0125(11) -0.0055(12)
C17 0.0610(14) 0.0554(13) 0.0482(11) 0.0064(10) -0.0061(10) 0.0017(11)
C18 0.0363(10) 0.0552(13) 0.0520(10) 0.0097(10) -0.0006(8) 0.0025(9)
C19 0.0517(14) 0.0735(17) 0.0797(17) -0.0195(14) 0.0082(12) -0.0009(13)
C20 0.0422(13) 0.087(2) 0.096(2) -0.0154(16) 0.0160(12) -0.0011(12)
C21 0.0519(13) 0.0729(19) 0.0785(16) -0.0028(13) 0.0021(12) -0.0116(11)
C22 0.0692(17) 0.0643(16) 0.0821(17) -0.0127(14) 0.0055(13) -0.0128(13)
C23 0.0514(13) 0.0629(15) 0.0694(14) -0.0014(13) 0.0152(11) 0.0049(11)
N1 0.0431(9) 0.0532(10) 0.0504(9) 0.0020(9) -0.0018(7) 0.0016(8)
O1 0.0458(8) 0.0712(11) 0.0624(9) 0.0032(8) -0.0025(7) -0.0031(7)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(3) . ?
C1 C6 1.387(3) . ?
C1 C7 1.485(3) . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.351(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.384(3) . ?
C8 O1 1.389(2) . ?
C9 C10 1.390(3) . ?
C9 C12 1.444(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 N1 1.351(3) . ?
C11 C18 1.492(3) . ?
C12 C17 1.375(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 O1 1.394(3) . ?
C18 C23 1.372(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.345(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.5(2) . . ?
C2 C1 C7 122.2(2) . . ?
C6 C1 C7 120.29(19) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N1 C7 C8 117.72(18) . . ?
N1 C7 C1 116.5(2) . . ?
C8 C7 C1 125.75(18) . . ?
C7 C8 C9 122.28(18) . . ?
C7 C8 O1 128.46(19) . . ?
C9 C8 O1 109.25(19) . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 C12 107.35(18) . . ?
C10 C9 C12 133.9(2) . . ?
C11 C10 C9 117.59(19) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N1 C11 C10 122.40(19) . . ?
N1 C11 C18 114.48(19) . . ?
C10 C11 C18 123.12(19) . . ?
C17 C12 C13 118.6(2) . . ?
C17 C12 C9 106.1(2) . . ?
C13 C12 C9 135.3(2) . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 116.5(2) . . ?
C15 C16 H16 121.8 . . ?
C17 C16 H16 121.8 . . ?
C12 C17 C16 123.6(2) . . ?
C12 C17 O1 110.33(19) . . ?
C16 C17 O1 126.1(2) . . ?
C23 C18 C19 117.3(2) . . ?
C23 C18 C11 120.92(18) . . ?
C19 C18 C11 121.7(2) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.9(2) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C7 N1 C11 121.21(19) . . ?
C8 O1 C17 106.98(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(4) . . . . ?
C7 C1 C2 C3 177.9(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C7 C1 C6 C5 -177.7(2) . . . . ?
C2 C1 C7 N1 179.0(2) . . . . ?
C6 C1 C7 N1 -2.4(3) . . . . ?
C2 C1 C7 C8 -1.6(3) . . . . ?
C6 C1 C7 C8 177.0(2) . . . . ?
N1 C7 C8 C9 -0.5(3) . . . . ?
C1 C7 C8 C9 -179.87(19) . . . . ?
N1 C7 C8 O1 178.37(18) . . . . ?
C1 C7 C8 O1 -1.0(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
O1 C8 C9 C10 -178.20(18) . . . . ?
C7 C8 C9 C12 179.28(19) . . . . ?
O1 C8 C9 C12 0.2(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C12 C9 C10 C11 -177.4(2) . . . . ?
C9 C10 C11 N1 -2.1(3) . . . . ?
C9 C10 C11 C18 177.71(19) . . . . ?
C8 C9 C12 C17 -0.5(2) . . . . ?
C10 C9 C12 C17 177.6(2) . . . . ?
C8 C9 C12 C13 178.2(2) . . . . ?
C10 C9 C12 C13 -3.7(4) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C9 C12 C13 C14 -178.4(2) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
C9 C12 C17 C16 178.1(2) . . . . ?
C13 C12 C17 O1 -178.38(18) . . . . ?
C9 C12 C17 O1 0.6(2) . . . . ?
C15 C16 C17 C12 0.7(3) . . . . ?
C15 C16 C17 O1 177.8(2) . . . . ?
N1 C11 C18 C23 -0.8(3) . . . . ?
C10 C11 C18 C23 179.4(2) . . . . ?
N1 C11 C18 C19 178.0(2) . . . . ?
C10 C11 C18 C19 -1.9(3) . . . . ?
C23 C18 C19 C20 -1.0(4) . . . . ?
C11 C18 C19 C20 -179.8(2) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C19 C18 C23 C22 1.8(4) . . . . ?
C11 C18 C23 C22 -179.5(2) . . . . ?
C21 C22 C23 C18 -1.1(4) . . . . ?
C8 C7 N1 C11 -1.2(3) . . . . ?
C1 C7 N1 C11 178.23(17) . . . . ?
C10 C11 N1 C7 2.6(3) . . . . ?
C18 C11 N1 C7 -177.29(17) . . . . ?
C7 C8 O1 C17 -178.9(2) . . . . ?
C9 C8 O1 C17 0.2(2) . . . . ?
C12 C17 O1 C8 -0.5(2) . . . . ?
C16 C17 O1 C8 -177.9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.93 2.26 2.949(3) 130.2 .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.67
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 966680'